CID 4175612

7-dodecyl-3-methyl-8-(4-methyl-1-piperazinyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C23H40N6O2
SMILES
CCCCCCCCCCCCN1C2=C(N=C1N3CCN(CC3)C)N(C(=O)NC2=O)C
InChI
InChI=1S/C23H40N6O2/c1-4-5-6-7-8-9-10-11-12-13-14-29-19-20(27(3)23(31)25-21(19)30)24-22(29)28-17-15-26(2)16-18-28/h4-18H2,1-3H3,(H,25,30,31)
InChIKey
ZTKUYZASIFQCJB-UHFFFAOYSA-N
Compound name
7-dodecyl-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.3213 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.32858 214.9
[M+Na]+ 455.31052 221.9
[M-H]- 431.31402 212.6
[M+NH4]+ 450.35512 219.2
[M+K]+ 471.28446 213.5
[M+H-H2O]+ 415.31856 202.6
[M+HCOO]- 477.31950 224.6
[M+CH3COO]- 491.33515 230.7
[M+Na-2H]- 453.29597 210.9
[M]+ 432.32075 218.4
[M]- 432.32185 218.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.